MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01987621

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1c(nc2n(ncc2c1NCCC)CCc1ccccc1)C

InChI:

InChI=1/C17H21N5/c1-3-10-18-16-15-12-19-22(17(15)21-13(2)20-16)11-9-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0987 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -3.68733	SlogP: 3.46569	Reactive groups: 0

Topological Properties
Globularity: 0.018426	Sterimol/B1: 2.38929	Sterimol/B2: 3.24858	Sterimol/B3: 4.32362
Sterimol/B4: 5.51435	Sterimol/L: 19.4279

Surface and Volume Properties
Accessible surface: 601.899	Positive charged surface: 424.791	Negative charged surface: 170.857	Volume: 305.375
Hydrophobic surface: 521.264	Hydrophilic surface: 80.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.